(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-(cyclohexylmethoxy)-1-[(2R)-2-[(2-cyclopentyloxyacetyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

C46H57N7O7 — CID 89307625

About (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-(cyclohexylmethoxy)-1-[(2R)-2-[(2-cyclopentyloxyacetyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-(cyclohexylmethoxy)-1-[(2R)-2-[(2-cyclopentyloxyacetyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 89307625) has the molecular formula C46H57N7O7 and a molecular weight of 820.00 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-(cyclohexylmethoxy)-1-[(2R)-2-[(2-cyclopentyloxyacetyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-(cyclohexylmethoxy)-1-[(2R)-2-[(2-cyclopentyloxyacetyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 89307625
• Molecular Formula: C46H57N7O7
• Molecular Weight: 820.00 g/mol
• Exact Mass: 819.43
• IUPAC Name: (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-(cyclohexylmethoxy)-1-[(2R)-2-[(2-cyclopentyloxyacetyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: NC(N)=Nc1ccc(C[C@H](NC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)[C@@H](CCc2ccccc2)NC(=O)COC2CCCC2)C(=O)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C46H57N7O7/c47-46(48)49-33-22-19-31(20-23-33)25-38(42(55)44-52-36-17-9-10-18-40(36)60-44)51-43(56)39-26-35(58-28-32-13-5-2-6-14-32)27-53(39)45(57)37(24-21-30-11-3-1-4-12-30)50-41(54)29-59-34-15-7-8-16-34/h1,3-4,9-12,17-20,22-23,32,34-35,37-39H,2,5-8,13-16,21,24-29H2,(H,50,54)(H,51,56)(H4,47,48,49)/t35-,37-,38+,39+/m1/s1
• InChIKey: JYAVFXYZERRSKZ-RCLBEZBBSA-N
• XLogP: 5.29
• TPSA: 204.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.00
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-(cyclohexylmethoxy)-1-[(2R)-2-[(2-cyclopentyloxyacetyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-(cyclohexylmethoxy)-1-[(2R)-2-[(2-cyclopentyloxyacetyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (CID 89307625) is (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-(cyclohexylmethoxy)-1-[(2R)-2-[(2-cyclopentyloxyacetyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-(cyclohexylmethoxy)-1-[(2R)-2-[(2-cyclopentyloxyacetyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-(cyclohexylmethoxy)-1-[(2R)-2-[(2-cyclopentyloxyacetyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is NC(N)=Nc1ccc(C[C@H](NC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)[C@@H](CCc2ccccc2)NC(=O)COC2CCCC2)C(=O)c2nc3ccccc3o2)cc1.

What is the InChIKey of (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-(cyclohexylmethoxy)-1-[(2R)-2-[(2-cyclopentyloxyacetyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is JYAVFXYZERRSKZ-RCLBEZBBSA-N. The full InChI is InChI=1S/C46H57N7O7/c47-46(48)49-33-22-19-31(20-23-33)25-38(42(55)44-52-36-17-9-10-18-40(36)60-44)51-43(56)39-26-35(58-28-32-13-5-2-6-14-32)27-53(39)45(57)37(24-21-30-11-3-1-4-12-30)50-41(54)29-59-34-15-7-8-16-34/h1,3-4,9-12,17-20,22-23,32,34-35,37-39H,2,5-8,13-16,21,24-29H2,(H,50,54)(H,51,56)(H4,47,48,49)/t35-,37-,38+,39+/m1/s1.

What are the key properties of (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-(cyclohexylmethoxy)-1-[(2R)-2-[(2-cyclopentyloxyacetyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-(cyclohexylmethoxy)-1-[(2R)-2-[(2-cyclopentyloxyacetyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 820.00 g/mol, XLogP of 5.29, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-(cyclohexylmethoxy)-1-[(2R)-2-[(2-cyclopentyloxyacetyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89307625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).